WebMO Job Summary

126961: C4H4S thiophene C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H4S
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -553.081017497 Hartree
ZPE 0.066372 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -553.010569 Hartree
Enthalpy -553.009625 Hartree
Free Energy -553.041218 Hartree
Cv 15.200 cal/mol-K
Entropy 66.493 cal/mol-K
Dipole Moment 0.5044 Debye
Server class (127758)
CPU time 213 sec

Geometry Sequence Energies

Step Energy (au)  
0 -553.081017497  
1 -553.081017497  
2 -553.081017497  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.02906 0.26782061342
b 5.39809 0.18006090066
c 3.22791 0.10767148785

Partial Charges

Atom Symbol Charge
1 C 0.025697  
2 C -0.202009  
3 C -0.202009  
4 C 0.025697  
5 S -0.050630  
6 H 0.109780  
7 H 0.091847  
8 H 0.091847  
9 H 0.109780  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 460.3787 0.7216
2 A2 578.4973 0.0000
3 A1 613.6790 0.2068
4 A2 686.3831 0.0000
5 B1 721.2105 133.7658
6 B2 746.2646 0.4814
7 A1 834.2947 23.3698
8 B2 877.6111 1.2681
9 B1 878.1683 0.0130
10 A2 914.4551 0.0000
11 A1 1051.6714 3.1225
12 A1 1105.5871 3.6315
13 B2 1106.2216 4.0277
14 B2 1283.4864 10.9555
15 A1 1395.2841 1.1307
16 A1 1438.6608 8.4266
17 B2 1549.6224 0.1231
18 B2 3194.3667 3.4145
19 A1 3207.2489 3.8246
20 B2 3244.1550 0.0421
21 A1 3246.5482 1.1914
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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